7-(Furan-3-yl)-2-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-3,13-diene-5,15-dione

Details

• Internal ID: 271cca5e-0280-4db1-a382-192322fa6005
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 7-(furan-3-yl)-2-hydroxy-9-methyl-6,16-dioxatetracyclo[8.7.0.01,14.04,9]heptadeca-3,13-diene-5,15-dione
• InChI: InChI=1S/C20H20O6/c1-19-8-14(11-5-6-24-9-11)26-18(23)13(19)7-16(21)20-10-25-17(22)12(20)3-2-4-15(19)20/h3,5-7,9,14-16,21H,2,4,8,10H2,1H3
• InChI Key: JSCUJDQZVVPLGE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₆
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.12598835 g/mol
• Topological Polar Surface Area (TPSA): 86.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	-	0.6181	61.81%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.9091	90.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8271	82.71%
OATP1B3 inhibitior	+	0.9336	93.36%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6467	64.67%
BSEP inhibitior	+	0.5741	57.41%
P-glycoprotein inhibitior	-	0.6275	62.75%
P-glycoprotein substrate	-	0.6060	60.60%
CYP3A4 substrate	+	0.6245	62.45%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.8041	80.41%
CYP2C9 inhibition	-	0.8098	80.98%
CYP2C19 inhibition	-	0.8585	85.85%
CYP2D6 inhibition	-	0.9111	91.11%
CYP1A2 inhibition	-	0.7160	71.60%
CYP2C8 inhibition	+	0.4622	46.22%
CYP inhibitory promiscuity	-	0.9004	90.04%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.4957	49.57%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9728	97.28%
Skin irritation	-	0.6426	64.26%
Skin corrosion	-	0.9310	93.10%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8742	87.42%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8892	88.92%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5566	55.66%
Acute Oral Toxicity (c)	I	0.4152	41.52%
Estrogen receptor binding	+	0.8429	84.29%
Androgen receptor binding	+	0.5938	59.38%
Thyroid receptor binding	-	0.6360	63.60%
Glucocorticoid receptor binding	+	0.6414	64.14%
Aromatase binding	+	0.7151	71.51%
PPAR gamma	+	0.6076	60.76%
Honey bee toxicity	-	0.8756	87.56%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9935	99.35%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.32%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.63%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.73%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.31%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.57%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.30%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	88.76%	83.82%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.83%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.28%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.14%	82.69%
CHEMBL2581	P07339	Cathepsin D	85.32%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.38%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.95%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.83%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.96%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.88%	86.33%

Plants that contains it

• Aster alpinus

Cross-Links

• PubChem: 162992409
• LOTUS: LTS0164276
• wikiData: Q105134275